CHEBI:222168 - 3874 H1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3874 H1
ChEBI ID CHEBI:222168
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C58H86N2O18
Net Charge 0
Average Mass 1099.322
Monoisotopic Mass 1098.58756
InChI InChI=1S/C58H86N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-43(64)27-40(61)18-16-19-41(62)28-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-46,48-49,51-55,57,61-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4-,8-6-,9-7-,12-10-,13-11-,17-14-,20-15-/t35?,36?,37-,40?,41?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57?,58?/m1/s1
InChIKey FNCPECYULVHYCJ-HZELZPILSA-N
SMILES O=C1OC(C(C=CC=CC=CC=CC=CC=CC=CC(OC2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)CC3OC(CC(CC(CC(CCCC(CC(C1)O)O)O)O)O)(O)CC(O)C3C(=O)O)C)C(CCC(O)CC(=O)C4=CC=C(N)C=C4)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing 3874 H1 (CHEBI:222168) is a aminoglycoside (CHEBI:47779)
IUPAC Name
(19E,21E,23Z,25Z,27E,29E,31E)-33-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,11,13,37-heptahydroxy-18-methyl-15-oxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Manual Xref Database
78445216 ChemSpider
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